(3R)-3-amino-1-[(2S)-2-[5-(5-fluoro-2-pyridinyl)-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one

C21H19F4N5O2 — CID 59650624

About (3R)-3-amino-1-[(2S)-2-[5-(5-fluoro-2-pyridinyl)-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one

(3R)-3-amino-1-[(2S)-2-[5-(5-fluoro-2-pyridinyl)-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one (PubChem CID 59650624) has the molecular formula C21H19F4N5O2 and a molecular weight of 449.41 g/mol. Its IUPAC name is (3R)-3-amino-1-[(2S)-2-[5-(5-fluoro-2-pyridinyl)-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one.

Molecular Properties

• Compound Name: (3R)-3-amino-1-[(2S)-2-[5-(5-fluoro-2-pyridinyl)-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
• PubChem CID: 59650624
• Molecular Formula: C21H19F4N5O2
• Molecular Weight: 449.41 g/mol
• Exact Mass: 449.15
• IUPAC Name: (3R)-3-amino-1-[(2S)-2-[5-(5-fluoro-2-pyridinyl)-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
• SMILES: N[C@@H](CC(=O)N1CCC[C@H]1c1noc(-c2ccc(F)cn2)n1)Cc1cc(F)c(F)cc1F
• InChI: InChI=1S/C21H19F4N5O2/c22-12-3-4-17(27-10-12)21-28-20(29-32-21)18-2-1-5-30(18)19(31)8-13(26)6-11-7-15(24)16(25)9-14(11)23/h3-4,7,9-10,13,18H,1-2,5-6,8,26H2/t13-,18+/m1/s1
• InChIKey: ROCJLJRVWATULG-ACJLOTCBSA-N
• XLogP: 3.31
• TPSA: 98.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	449.41
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R)-3-amino-1-[(2S)-2-[5-(5-fluoro-2-pyridinyl)-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one?

The IUPAC name of (3R)-3-amino-1-[(2S)-2-[5-(5-fluoro-2-pyridinyl)-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one (CID 59650624) is (3R)-3-amino-1-[(2S)-2-[5-(5-fluoro-2-pyridinyl)-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one.

What is the SMILES notation for (3R)-3-amino-1-[(2S)-2-[5-(5-fluoro-2-pyridinyl)-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one?

The canonical SMILES for (3R)-3-amino-1-[(2S)-2-[5-(5-fluoro-2-pyridinyl)-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one is N[C@@H](CC(=O)N1CCC[C@H]1c1noc(-c2ccc(F)cn2)n1)Cc1cc(F)c(F)cc1F.

What is the InChIKey of (3R)-3-amino-1-[(2S)-2-[5-(5-fluoro-2-pyridinyl)-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one?

The InChIKey is ROCJLJRVWATULG-ACJLOTCBSA-N. The full InChI is InChI=1S/C21H19F4N5O2/c22-12-3-4-17(27-10-12)21-28-20(29-32-21)18-2-1-5-30(18)19(31)8-13(26)6-11-7-15(24)16(25)9-14(11)23/h3-4,7,9-10,13,18H,1-2,5-6,8,26H2/t13-,18+/m1/s1.

What are the key properties of (3R)-3-amino-1-[(2S)-2-[5-(5-fluoro-2-pyridinyl)-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one?

(3R)-3-amino-1-[(2S)-2-[5-(5-fluoro-2-pyridinyl)-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one has a molecular weight of 449.41 g/mol, XLogP of 3.31, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-amino-1-[(2S)-2-[5-(5-fluoro-2-pyridinyl)-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one is sourced from PubChem (CID 59650624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).